MMsINC Database Search


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MMsINC code: MMs01413537

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)COC(=O)\C=C\c1ccccc1)CC

InChI:

InChI=1/C20H19NO5/c1-2-25-20(24)16-10-6-7-11-17(16)21-18(22)14-26-19(23)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,21,22)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9102 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.9778	SlogP: 3.0584	Reactive groups: 0

Topological Properties
Globularity: 0.0200629	Sterimol/B1: 2.48993	Sterimol/B2: 2.55775	Sterimol/B3: 4.31764
Sterimol/B4: 8.75237	Sterimol/L: 21.1189

Surface and Volume Properties
Accessible surface: 662.945	Positive charged surface: 389.882	Negative charged surface: 273.063	Volume: 340
Hydrophobic surface: 529.754	Hydrophilic surface: 133.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.